initial commit

Author: justinnhli

Makefile

@@ -0,0 +1,99 @@
+SHELL=/bin/bash
+
+.PHONY: test unzip
+
+.INTERMEDIATE: skdef1.test skdef2.test skdef3.test sktp1.test sktp2.test sktd1.test sktd2.test skodd1.test skodd2.test qcgett.test qcgetp.test
+
+all: supcrt92 dprons92.dat
+
+cprons92: cprons92.for
+	gfortran $^ -o $@
+
+dprons92.dat: sprons92.dat cprons92
+	rm -f $@
+	echo -e '$<\n$@' | ./cprons92 >/dev/null
+
+supcrt92: sup92d.f rep92d.f reac92d.f h2o92d.for
+	gfortran $^ -o $@
+
+unzip: supcrt92.zip
+	unzip $^
+	ls | grep -v Makefile | while read -r f; do mv "$$f" "$$(echo "$$f" | tr '[:upper:]' '[:lower:]')"; done
+
+supcrt92.zip:
+	curl 'https://pages.uoregon.edu/palandri/data/Supcrt92.zip' > $@
+
+test: all skdef1.test skdef2.test skdef3.test sktp1.test sktp2.test sktd1.test sktd2.test skodd1.test skodd2.test qcgett.test qcgetp.test
+	# the header is different between the files, so skip it
+	diff --ignore-space-change \
+		<(sed -n '/ REACTION  1 /,$$ p' skdef1.tab) \
+		<(sed -n '/ REACTION  1 /,$$ p' skdef1.test)
+	diff --ignore-space-change \
+		<(sed -n '/ REACTION  1 /,$$ p' skdef2.tab) \
+		<(sed -n '/ REACTION  1 /,$$ p' skdef2.test)
+	diff --ignore-space-change \
+		<(sed -n '/ REACTION  1 /,$$ p' skdef3.tab) \
+		<(sed -n '/ REACTION  1 /,$$ p' skdef3.test)
+	diff --ignore-space-change \
+		<(sed -n '/ REACTION  1 /,$$ p' sktp1.tab) \
+		<(sed -n '/ REACTION  1 /,$$ p' sktp1.test)
+	diff --ignore-space-change \
+		<(sed -n '/ REACTION  1 /,$$ p' sktp2.tab) \
+		<(sed -n '/ REACTION  1 /,$$ p' sktp2.test)
+	diff --ignore-space-change \
+		<(sed -n '/ REACTION  1 /,$$ p' sktd1.tab) \
+		<(sed -n '/ REACTION  1 /,$$ p' sktd1.test)
+	diff --ignore-space-change \
+		<(sed -n '/ REACTION  1 /,$$ p' sktd2.tab) \
+		<(sed -n '/ REACTION  1 /,$$ p' sktd2.test)
+	diff --ignore-space-change \
+		<(sed -n '/ REACTION  1 /,$$ p' skodd1.tab) \
+		<(sed -n '/ REACTION  1 /,$$ p' skodd1.test)
+	diff --ignore-space-change \
+		<(sed -n '/ REACTION  1 /,$$ p' skodd2.tab) \
+		<(sed -n '/ REACTION  1 /,$$ p' skodd2.test)
+	# the remaining two tests have slight differences in output (what was
+	# simply 0.0 can become -0.0). We use some regex magic to convert negative
+	# zeros to normal zeros.
+	diff --ignore-space-change \
+		<(sed -n '/ REACTION  1 /,$$ p' qcgett.tab) \
+		<(sed -n 's/ -0\.\(0*\) / 0.\1 /g; / REACTION  1 /,$$ p;' qcgett.test)
+	diff --ignore-space-change \
+		<(sed -n '/ REACTION  1 /,$$ p' qcgetp.tab) \
+		<(sed -n 's/ -0\.\(0*\) / 0.\1 /g; / REACTION  1 /,$$ p;' qcgetp.test)
+
+skdef1.test: skarn.rxn supcrt92 dprons92.dat
+	echo -e 'y\n1\n1\n1\nskarn.rxn\n$@\n1' | ./supcrt92 >/dev/null
+
+skdef2.test: skarn.rxn supcrt92 dprons92.dat
+	echo -e 'y\n1\n2\n1\nskarn.rxn\n$@\n1' | ./supcrt92 >/dev/null
+
+skdef3.test: skarn.rxn supcrt92 dprons92.dat
+	echo -e 'y\n1\n3\n1\nskarn.rxn\n$@\n1' | ./supcrt92 >/dev/null
+
+sktp1.test: skarn.rxn supcrt92 dprons92.dat
+	echo -e 'y\n2\nsktp1.con\n1\n$<\n$@\n1' | ./supcrt92 >/dev/null
+
+sktp2.test: skarn.rxn supcrt92 dprons92.dat
+	echo -e 'y\n2\nsktp2.con\n1\n$<\n$@\n1' | ./supcrt92 >/dev/null
+
+sktd1.test: skarn.rxn supcrt92 dprons92.dat
+	echo -e 'y\n2\nsktd1.con\n1\n$<\n$@\n1' | ./supcrt92 >/dev/null
+
+sktd2.test: skarn.rxn supcrt92 dprons92.dat
+	echo -e 'y\n2\nsktd2.con\n1\n$<\n$@\n1' | ./supcrt92 >/dev/null
+
+skodd1.test: skarn.rxn supcrt92 dprons92.dat
+	echo -e 'y\n2\nskodd1.con\n1\n$<\n$@\n1' | ./supcrt92 >/dev/null
+
+skodd2.test: skarn.rxn supcrt92 dprons92.dat
+	echo -e 'y\n2\nskodd2.con\n1\n$<\n$@\n1' | ./supcrt92 >/dev/null
+
+qcgett.test: qc.rxn supcrt92 dprons92.dat
+	echo -e 'y\n2\nqcgett.con\n1\n$<\n$@\n1' | ./supcrt92 >/dev/null
+
+qcgetp.test: qc.rxn supcrt92 dprons92.dat
+	echo -e 'y\n2\nqcgetp.con\n1\n$<\n$@\n1' | ./supcrt92 >/dev/null
+
+clean:
+	rm -f cprons92 dprons92.dat supcrt92 skdef1.test skdef2.test skdef3.test sktp1.test sktp2.test sktd1.test sktd2.test skodd1.test skodd2.test qcgett.test qcgetp.test